Strain effects on the structural, electronic, optical and thermoelectric properties of Si2SeS monolayer with puckered honeycomb structure: A first‐principles study. Issue 13 (16th March 2022)

• Record Type: Journal Article
• Authors: Ait tamerd, Mohamed; Zanouni, Mohamed; Nid‐bahami, Abdelaziz; Diani, Mustapha; Marjaoui, Adil
• Is Part Of: International journal of quantum chemistry. Volume 122:Issue 13(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-03-16
• Subjects: absorption coefficient -- electronic figure of merit -- first‐principles calculations -- puckered Si2SeS monolayer -- strain effects; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26906
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: In this paper, the first‐principles calculations based on the Density Functional Theory (DFT) have been used to study the effect of strain on the structural, electronic, optical and thermoelectric properties of the puckered Si2 SeS monolayer. Our calculations show that the puckered Si2 SeS monolayer has an indirect band gap of 1.30 eV at the equilibrium state, which can be tuned by biaxial strain and the semiconductor–metal phase transition occurs at −10%. Interestingly, a high absorption coefficient exceeds 10 7 cm −1 in the visible light region under compression biaxial strain was predicted. The electronic Figure of merit (ZTe) of puckered Si2 SeS monolayer reaches 2.55 under the tensile biaxial strain of +6%. The presented results show the promising potential of puckered Si2 SeS monolayer for optoelectronic and energy conversion applications. Abstract : First‐principles calculations on electronic, optical and thermoelectric properties of puckered Si2 SeS monolayer under biaxial strain. The puckered Si2 SeS monolayer is a semiconductor with indirect bandgap of 1.30 eV, this bandgap can be tuned by biaxial strain and a semiconductor‐metal phase transition was obtained at ‐10%. An enhanced absorption coefficient in visible light region under compression biaxial strain. A great electronic figure of merit (at room temperature was obtained tensile biaxial strain of +6%.